1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea

C11H18N4S2 — CID 20557920

IUPAC1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1nc(C)cnc1C
InChIInChI=1S/C11H18N4S2/c1-8-6-14-9(2)10(15-8)7-17-5-4-13-11(16)12-3/h6H,4-5,7H2,1-3H3,(H2,12,13,16)
InChIKeyJILVPLCJIYSZRN-UHFFFAOYSA-N
MW270.43 g/mol
LogP1.42
Rot. Bonds5

About 1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea

1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea (PubChem CID 20557920) has the molecular formula C11H18N4S2 and a molecular weight of 270.43 g/mol. Its IUPAC name is 1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
PubChem CID20557920
Molecular FormulaC11H18N4S2
Molecular Weight270.43 g/mol
Exact Mass270.10
IUPAC Name1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1nc(C)cnc1C
InChIInChI=1S/C11H18N4S2/c1-8-6-14-9(2)10(15-8)7-17-5-4-13-11(16)12-3/h6H,4-5,7H2,1-3H3,(H2,12,13,16)
InChIKeyJILVPLCJIYSZRN-UHFFFAOYSA-N
XLogP1.42
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-3-[2-[(3-methylpyrazin-2-yl)methylsulfanyl]ethyl]thiourea
CID 20557615
1-Ethyl-1-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea
CID 20557616
1-Methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea
CID 20557623
1-[2-[(3,6-Dimethylpyrazin-2-yl)methylamino]ethyl]-3-methylthiourea
CID 20557692
1-Methyl-3-[3-(pyrazin-2-ylmethylsulfanyl)propyl]thiourea
CID 20557719
1-Methyl-3-[2-[(5-methylpyrazin-2-yl)methylsulfanyl]ethyl]thiourea
CID 20557741
1-[2-[(3-Aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
CID 20557791
N-Methyl-N'-[2-((2-pyrazinyl)methylthio)ethyl]urea
CID 20557808
2-(Pyrazin-2-ylmethylsulfanyl)ethylthiourea
CID 20557809
1-Methyl-3-[2-[(5-methylpyrazin-2-yl)methylamino]ethyl]thiourea
CID 20557816
1-[2-(Dimethylamino)ethyl]-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea
CID 20557824
1-Methyl-3-[3-(pyrazin-2-ylmethylamino)propyl]thiourea
CID 20557834

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea (CID 20557920) is 1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea is CNC(=S)NCCSCc1nc(C)cnc1C.
What is the InChIKey of 1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The InChIKey is JILVPLCJIYSZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S2/c1-8-6-14-9(2)10(15-8)7-17-5-4-13-11(16)12-3/h6H,4-5,7H2,1-3H3,(H2,12,13,16).
What are the key properties of 1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea has a molecular weight of 270.43 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,6-dimethylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea is sourced from PubChem (CID 20557920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).